PC-Compounds ::= { { id { id cid 11915 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10 }, aid2 { 9, 11, 17, 11, 5, 6, 9, 7, 12, 8, 13, 10, 14, 10, 15, 11, 16 }, order { double, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, conformers { { x { { 15592, 10, -4 }, { 33676, 10, -4 }, { 18663, 10, -4 }, { -3139, 10, -4 }, { -7594, 10, -4 }, { -12294, 10, -4 }, { -21205, 10, -4 }, { -25905, 10, -4 }, { 1105, 10, -3 }, { -3036, 10, -3 }, { 21517, 10, -4 }, { -977, 10, -4 }, { -8993, 10, -4 }, { -24697, 10, -4 }, { -33036, 10, -4 }, { -40961, 10, -4 }, { 40855, 10, -4 } }, y { { -16934, 10, -4 }, { -736, 10, -4 }, { 16263, 10, -4 }, { -2603, 10, -4 }, { 10255, 10, -4 }, { -12468, 10, -4 }, { 13248, 10, -4 }, { -9476, 10, -4 }, { -5726, 10, -4 }, { 3382, 10, -4 }, { 4793, 10, -4 }, { 18102, 10, -4 }, { -22531, 10, -4 }, { 23219, 10, -4 }, { -17157, 10, -4 }, { 5703, 10, -4 }, { 5717, 10, -4 } }, z { { 39, 10, -2 }, { -363, 10, -4 }, { -4157, 10, -4 }, { 711, 10, -4 }, { 3776, 10, -4 }, { -2949, 10, -4 }, { 318, 10, -3 }, { -3547, 10, -4 }, { 1336, 10, -4 }, { -482, 10, -4 }, { -1404, 10, -4 }, { 7271, 10, -4 }, { -5396, 10, -4 }, { 5704, 10, -4 }, { -6396, 10, -4 }, { -916, 10, -4 }, { -2107, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00002E8B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 304577, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25446, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12897270 3 18411135874337640685", "12932764 1 17313377916136972547", "14325111 11 18411419526868207492", "15775835 57 18336835207833485045", "16945 1 18410009948766469819", "19973954 147 18410859828268235349", "20871998 184 17916869139934496903", "23552423 10 18408882915009691315", "2748010 2 15312936781394026231", "369184 2 16443340992354760345", "5084963 1 18343022202744107264", "528886 8 18409443695824968411", "63268167 104 18261672562856860968", "7364860 26 18200873972609847726" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20877, 10, -2 }, { 458, 10, -2 }, { 157, 10, -2 }, { 66, 10, -2 }, { 98, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 31, 10, -2 }, { -29, 10, -2 }, { -6, 10, -2 }, { 2, 10, -2 }, { -4, 10, -2 }, { 1, 10, -2 }, { -42, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 441266, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1161, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.57", "10 -0.15", "11 0.72", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.5", "2 -0.65", "3 -0.57", "4 0.09", "5 -0.15", "6 -0.15", "7 -0.15", "8 -0.15", "9 0.48" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "3 2 3 11 anion", "6 4 5 6 7 8 10 rings" } } }, count { heavy-atom 11, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }